colabfit/defected_phosphorene_ACS_2023
收藏Hugging Face2025-04-01 更新2025-04-12 收录
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https://hf-mirror.com/datasets/colabfit/defected_phosphorene_ACS_2023
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资源简介：
这个数据集包含了单层磷烯的原始结构以及带有单一空位的结构，这些结构被用来训练一个用于高维神经网络势分子动力学(HDNNP-MD)模拟的人工神经网络(ANN)。该研究探讨了缺陷扩散机制和速率，以及单一空位缺陷合并为双空位缺陷的过程。数据集中的额外细节存储在以"dataset_"为前缀的列中。
This dataset contains pristine monolayer phosphorene as well as structures with monovacancies which were used to train an artificial neural network (ANN) for use with a high-dimensional neural network potentials molecular dynamics (HDNNP-MD) simulation. The publication investigates the mechanism and rates of the processes of defect diffusion, as well as monovacancy-to-divacancy defect coalescence. Additional details are stored in dataset columns prepended with "dataset_".
提供机构：
colabfit
